tce-lib

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🔎 What is tce-lib?

tce-lib is a library for creating and deploying tensor cluster expansion models of concentrated alloys following our work published here. The core philosophy of tce-lib is to respect the strategy pattern as core to the library's functionality. This design pattern stages workflows as sequences of strategies, of which the user can override each. This allows for the majority of users to plug-and-play for an ordinary workflow, while still supporting fine-grained autonomy for more advanced users.

📩 Installation

tce-lib is installable via the Python Package Index:

pip install tce-lib

or, from source:

git clone https://github.com/MUEXLY/tce-lib
pip install -e tce-lib/

📌 Citation

Please cite our work here if you use tce-lib in your work.

💙 Acknowledgements

Authors acknowledge support from the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division under Award No. DE-SC0022980.

🐝 Found a bug?

Please open an issue here, with a description of the issue and a minimal, reproducible example of the issue.

📑 License

tce-lib is released under the MIT license.

Project links

Data verified by PyPI on Jul 25, 2026
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  • Released:
Newer release available (1.0.3)

1 maintainer

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GitHub Statistics

Data verified by PyPI on Jul 25, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

MIT
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Requires

Python >=3.10

Provides Extra

dev examples

Tags

alloys ase cluster expansion density functional theory machine learning materials science monte carlo scientific computing

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1.0.3

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